N-[(1R,3S)-3-{[3-(hydroxymethyl)phenyl]carbamoyl}cyclopentyl]imidazo[1,2-b]pyridazine-3-carboxamide

• ChemBase ID: 380754
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(n2c(nc1)cccn2)C(=O)N[C@H]1C[C@@H](C(=O)Nc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)NC(=O)[C@H]1CC[C@H](C1)NC(=O)c1cnc2n1nccc2
• InChI: InChI=1S/C20H21N5O3/c26-12-13-3-1-4-15(9-13)23-19(27)14-6-7-16(10-14)24-20(28)17-11-21-18-5-2-8-22-25(17)18/h1-5,8-9,11,14,16,26H,6-7,10,12H2,(H,23,27)(H,24,28)/t14-,16+/m0/s1
• InChIKey: YOTCLKNJFCVLCB-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3S)-3-{[3-(hydroxymethyl)phenyl]carbamoyl}cyclopentyl]imidazo[1,2-b]pyridazine-3-carboxamide
• IUPAC Traditional name: N-[(1R,3S)-3-{[3-(hydroxymethyl)phenyl]carbamoyl}cyclopentyl]imidazo[1,2-b]pyridazine-3-carboxamide
• Synonyms: N-[(1R*,3S*)-3-({[3-(hydroxymethyl)phenyl]amino}carbonyl)cyclopentyl]imidazo[1,2-b]pyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.792138
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8916197
• LogD (pH = 7.4): 0.8916876
• Log P: 0.8916886
• Molar Refractivity: 115.3725 cm^3
• Polarizability: 38.83699 Å^3
• Polar Surface Area: 108.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.26
• LOG S: -3.05
• Polar Surface Area: 108.62 Å^2
• Rotatable Bonds: 5